MMsINC Database Search


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MMsINC code: MMs01528880

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C14H13NO4S/c1-15(11-7-3-2-4-8-11)20(18,19)13-10-6-5-9-12(13)14(16)17/h2-10H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6089 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.0917	SlogP: 2.2099	Reactive groups: 0

Topological Properties
Globularity: 0.168059	Sterimol/B1: 2.35913	Sterimol/B2: 2.37776	Sterimol/B3: 5.17807
Sterimol/B4: 6.3679	Sterimol/L: 13.3599

Surface and Volume Properties
Accessible surface: 463.992	Positive charged surface: 263.456	Negative charged surface: 200.537	Volume: 253.625
Hydrophobic surface: 343.522	Hydrophilic surface: 120.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01528881
ENAMINE-ZINC03887720